4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one

C20H27NO3S — CID 10861350

IUPAC4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one
SMILESCCCCCCC#CC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C20H27NO3S/c1-5-6-7-8-9-10-11-18-19(22)21(20(18,3)4)25(23,24)17-14-12-16(2)13-15-17/h12-15,18H,5-9H2,1-4H3
InChIKeyKXTXKCBDXSBNCD-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.89
Rot. Bonds6

About 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one (PubChem CID 10861350) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one
PubChem CID10861350
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one
SMILESCCCCCCC#CC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C20H27NO3S/c1-5-6-7-8-9-10-11-18-19(22)21(20(18,3)4)25(23,24)17-14-12-16(2)13-15-17/h12-15,18H,5-9H2,1-4H3
InChIKeyKXTXKCBDXSBNCD-UHFFFAOYSA-N
XLogP3.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one?
The IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one (CID 10861350) is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one is CCCCCCC#CC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C)C.
What is the InChIKey of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one?
The InChIKey is KXTXKCBDXSBNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-5-6-7-8-9-10-11-18-19(22)21(20(18,3)4)25(23,24)17-14-12-16(2)13-15-17/h12-15,18H,5-9H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one?
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one has a molecular weight of 361.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one is sourced from PubChem (CID 10861350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).